1-chloronaphtho[2,1-b]thiophene-2-carbonyl chloride

• ChemBase ID: 56807
• Molecular Formular: C13H6Cl2OS
• Molecular Mass: 281.15714
• Monoisotopic Mass: 279.95164117
• SMILES: c1(c(c2c(s1)ccc1c2cccc1)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1Cl)c1ccccc1cc2
• InChI: InChI=1S/C13H6Cl2OS/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)17-12(11)13(15)16/h1-6H
• InChIKey: PZXYENQSPILCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloronaphtho[2,1-b]thiophene-2-carbonyl chloride
• IUPAC Traditional name: 1-chloronaphtho[2,1-b]thiophene-2-carbonyl chloride
• Synonyms: 1-Chloronaphtho[2,1-b]thiophene-2-carbonyl chloride

Database IDs

• CAS Number: 85992-25-2
• MDL Number: MFCD08361745
• PubChem SID: 162061570
• PubChem CID: 13150045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.766144
• LogD (pH = 7.4): 4.766144
• Log P: 4.766144
• Molar Refractivity: 71.5519 cm^3
• Polarizability: 29.667429 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false